Try beta.chemspider
- Double-bond stereo
(5Z,8Z,11Z,14Z,17Z)-5,8,11,14,17-Icosapentaenoic acid
CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O
InChI=1S/C20H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20(21)22/h3-4,6-7,9-10,12-13,15-16H,2,5,8,11,14,17-19H2,1H3,(H,21,22)/b4-3-,7-6-,10-9-,13-12-,16-15-
JAZBEHYOTPTENJ-JLNKQSITSA-N
CSID:393682, http://www.chemspider.com/Chemical-Structure.393682.html (accessed 07:59, May 13, 2024)
Validated by Experts, Validated by Users, Non-Validated, Removed by Users
Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00
Predicted data is generated using the US Environmental Protection Agency�s EPISuite
Log Octanol-Water Partition Coef (SRC): Log Kow (KOWWIN v1.67 estimate) = 7.85 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42): Boiling Pt (deg C): 423.12 (Adapted Stein & Brown method) Melting Pt (deg C): 148.00 (Mean or Weighted MP) VP(mm Hg,25 deg C): 1.27E-007 (Modified Grain method) Subcooled liquid VP: 2.26E-006 mm Hg (25 deg C, Mod-Grain method) Water Solubility Estimate from Log Kow (WSKOW v1.41): Water Solubility at 25 deg C (mg/L): 0.005814 log Kow used: 7.85 (estimated) no-melting pt equation used Water Sol Estimate from Fragments: Wat Sol (v1.01 est) = 0.044384 mg/L ECOSAR Class Program (ECOSAR v0.99h): Class(es) found: Surfactants-anionic-acid Henrys Law Constant (25 deg C) [HENRYWIN v3.10]: Bond Method : 4.73E-005 atm-m3/mole Group Method: 1.86E-007 atm-m3/mole Henrys LC [VP/WSol estimate using EPI values]: 8.693E-006 atm-m3/mole Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]: Log Kow used: 7.85 (KowWin est) Log Kaw used: -2.714 (HenryWin est) Log Koa (KOAWIN v1.10 estimate): 10.564 Log Koa (experimental database): None Probability of Rapid Biodegradation (BIOWIN v4.10): Biowin1 (Linear Model) : 0.7847 Biowin2 (Non-Linear Model) : 0.7686 Expert Survey Biodegradation Results: Biowin3 (Ultimate Survey Model): 3.1937 (weeks ) Biowin4 (Primary Survey Model) : 4.0660 (days ) MITI Biodegradation Probability: Biowin5 (MITI Linear Model) : 0.4511 Biowin6 (MITI Non-Linear Model): 0.2090 Anaerobic Biodegradation Probability: Biowin7 (Anaerobic Linear Model): 0.0982 Ready Biodegradability Prediction: NO Hydrocarbon Biodegradation (BioHCwin v1.01): Structure incompatible with current estimation method! Sorption to aerosols (25 Dec C)[AEROWIN v1.00]: Vapor pressure (liquid/subcooled): 0.000301 Pa (2.26E-006 mm Hg) Log Koa (Koawin est ): 10.564 Kp (particle/gas partition coef. (m3/ug)): Mackay model : 0.00996 Octanol/air (Koa) model: 0.00899 Fraction sorbed to airborne particulates (phi): Junge-Pankow model : 0.264 Mackay model : 0.443 Octanol/air (Koa) model: 0.418 Atmospheric Oxidation (25 deg C) [AopWin v1.92]: Hydroxyl Radicals Reaction: OVERALL OH Rate Constant = 290.7808 E-12 cm3/molecule-sec [Cis-isomer] OVERALL OH Rate Constant = 328.7808 E-12 cm3/molecule-sec [Trans-isomer] Half-Life = 26.484 Min (12-hr day; 1.5E6 OH/cm3) [Cis-isomer] Half-Life = 23.423 Min (12-hr day; 1.5E6 OH/cm3) [Trans-isomer] Ozone Reaction: OVERALL Ozone Rate Constant = 65.000000 E-17 cm3/molecule-sec [Cis-] OVERALL Ozone Rate Constant = 100.000000 E-17 cm3/molecule-sec [Trans-] Half-Life = 25.388 Min (at 7E11 mol/cm3) [Cis-isomer] Half-Life = 16.502 Min (at 7E11 mol/cm3) [Trans-isomer] Reaction With Nitrate Radicals May Be Important! Fraction sorbed to airborne particulates (phi): 0.354 (Junge,Mackay) Note: the sorbed fraction may be resistant to atmospheric oxidation Soil Adsorption Coefficient (PCKOCWIN v1.66): Koc : 3.97E+004 Log Koc: 4.599 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]: Rate constants can NOT be estimated for this structure! Bioaccumulation Estimates from Log Kow (BCFWIN v2.17): Log BCF from regression-based method = 1.000 (BCF = 10) log Kow used: 7.85 (estimated) Volatilization from Water: Henry LC: 1.86E-007 atm-m3/mole (estimated by Group SAR Method) Half-Life from Model River: 5476 hours (228.2 days) Half-Life from Model Lake : 5.989E+004 hours (2495 days) Removal In Wastewater Treatment: Total removal: 94.01 percent Total biodegradation: 0.78 percent Total sludge adsorption: 93.23 percent Total to Air: 0.00 percent (using 10000 hr Bio P,A,S) Level III Fugacity Model: Mass Amount Half-Life Emissions (percent) (hr) (kg/hr) Air 0.011 0.286 1000 Water 3.81 360 1000 Soil 28.2 720 1000 Sediment 67.9 3.24e+003 0 Persistence Time: 1.23e+003 hr
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